ACCESSION: MSBNK-Fukuyama_Univ-FU000076
RECORD_TITLE: Man5GlcNAc-II; LC-ESI-QQ; MS2; CE:30V; ODS
DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
LICENSE: CC BY-SA

CH$NAME: Man5GlcNAc-II
CH$NAME: Man-alpha-1-2Man-alpha-1-6Man-alpha-1-6(Man-alpha-1-3)Man-beta-1-7GlcNAc
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
CH$FORMULA: C₃₈H₆₅NO₃₁
CH$EXACT_MASS: 1031.35405
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-37-29(58)31(69-35-27(56)22(51)16(45)9(2-40)63-35)20(49)14(67-37)7-60-34-26(55)24(53)19(48)13(66-34)6-61-38-32(25(54)18(47)11(4-42)65-38)70-36-28(57)23(52)17(46)10(3-41)64-36/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35-,36-,37+,38+/m1/s1
CH$LINK: INCHIKEY OZVKYBCQBZVIMQ-UFMFXXDWSA-N
CH$LINK: PUBCHEM CID:137628484
CH$LINK: CHEMSPIDER 24606109

AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
AC$CHROMATOGRAPHY: COLUMN_NAME Wakosil 5C18-200 2.0 mm X 250 mm (Wako)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 9/91 at 0 min, 11/89 at 60 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.013 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 62.88 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN
AC$CHROMATOGRAPHY: SOLVENT B H2O

MS$FOCUSED_ION: DERIVATIVE_FORM C47H76N2O32
MS$FOCUSED_ION: DERIVATIVE_MASS 1180.43812
MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
MS$FOCUSED_ION: PRECURSOR_M/Z 1181.02
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00yl-5509037030-57177a67a50f16dc2520
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  370.6 23300 999
  371.4 11020 472
  532.5 8383 359
  533.5 5056 217
  694.1 7809 335
  694.9 14940 641
  695.7 5983 257
  856.5 6014 258
  857.4 7342 315
  1018.2 8111 348
  1018.9 2833 121
  1019.6 10830 464
  1180.2 10440 448
  1181.4 4913 211
  1182.2 5645 242
//